CID 14362

Butallylonal

Structural Information

Molecular Formula

C₁₁H₁₅BrN₂O₃

SMILES

CCC(C)C1(C(=O)NC(=O)NC1=O)CC(=C)Br

InChI

InChI=1S/C11H15BrN2O3/c1-4-6(2)11(5-7(3)12)8(15)13-10(17)14-9(11)16/h6H,3-5H2,1-2H3,(H2,13,14,15,16,17)

InChIKey

FWZMBTIUIQUJFF-UHFFFAOYSA-N

Compound name

5-(2-bromoprop-2-enyl)-5-butan-2-yl-1,3-diazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 387
Patents: 302.0266 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	303.03388	155.5
[M+Na]+	325.01582	165.3
[M-H]-	301.01932	156.3
[M+NH4]+	320.06042	172.4
[M+K]+	340.98976	152.9
[M+H-H2O]+	285.02386	156.0
[M+HCOO]-	347.02480	167.0
[M+CH3COO]-	361.04045	196.1
[M+Na-2H]-	323.00127	157.4
[M]+	302.02605	170.0
[M]-	302.02715	170.0

Literature stripe

literature stripe

Patent stripe

patents stripe